4-(Methylamino)-3-nitrobenzoic Acid - ≥98%(HPLC) , CAS No.41263-74-5

CAS: 41263-74-5 Cat. No.: M158660 Molecular Weight: 196.16 EC Number: 609-904-5

GRADE & PURITY ≥98%(HPLC)

Synonyms

AKOS000214826 | AM20061057 | Benzoic acid, 4-(methylamino)-3-nitro- | MFCD00464322 | AC-596 | 4-Methylamino-3-nitro benzoic acid | (3S,3AS,5AS)-3,5A,9-TRIMETHYL-3A,4,5,5A-TETRAHYDRONAPHTHO(1,2-B)FURAN-2,8(3H,9BH)-DIONE | 2-(4H-1,2,4-triazol-3-yl)isoindoli

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS000214826 | AM20061057 | Benzoic acid, 4-(methylamino)-3-nitro- | MFCD00464322 | AC-596 | 4-Methylamino-3-nitro benzoic acid | (3S, 3AS, 5AS)-3, 5A, 9-TRIMETHYL-3A, 4, 5, 5A-TETRAHYDRONAPHTHO(1, 2-B)FURAN-2, 8(3H, 9BH)-DIONE | 2-(4H-1, 2, 4-triazol-3-yl)isoindoli

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488189254
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189254
• Canonical Smiles: CNC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
• IUPAC Name: 4-(methylamino)-3-nitrobenzoic acid
• InChIKey: KSMLIIWEQBYUKA-UHFFFAOYSA-N
• INCHI: 1S/C8H8N2O4/c1-9-6-3-2-5(8(11)12)4-7(6)10(13)14/h2-4,9H,1H3,(H,11,12)
• Isomeric SMILES: CNC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
• Molecular Weight: 196.16
• Reaxy-Rn: 2730081
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2730081&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Aminobenzoic acids Benzoic acids Nitrobenzenes Aniline and substituted anilines Benzoyl derivatives Nitroaromatic compounds Phenylalkylamines Secondary alkylarylamines Amino acids Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Organic zwitterions Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Amino acid or derivatives - C-nitro compound - Amino acid - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Secondary amine - Organopnictogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic zwitterion - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Hcar2 Hydroxycarboxylic acid receptor 2 (55 Activities)

Discover Target: Hcar2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 310°C(lit.)
• Molecular Weight: 196.160 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 196.048 Da
• Monoisotopic Mass: 196.048 Da
• Topological Polar Surface Area: 95.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 238.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1